title: Mixed quantum-classical reaction path dynamics of C2H5F --> C2H4 + HF.
abstract: A mixed quantum-classical method for calculating product energy partitioning based on a reaction path Hamiltonian is presented and applied to HF elimination from fluoroethane. The goal is to describe the effect of the potential energy release on the product energies using a simple model of quantized transverse vibrational modes coupled to a classical reaction path via the path curvature. Calculations of the minimum energy path were done at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G** levels of theory, followed by energy-partitioning dynamics calculations. The results for the final HF vibrational state distribution were found to be in good qualitative agreement with both experimental studies and quasiclassical trajectory simulations.
authors.affiliation: Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58105, USA.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Stopera
authors.forename: Landon L
authors.initials: LL
authors.lastname: Bladow
authors.forename: W David
authors.initials: WD
authors.lastname: Thweatt
authors.forename: Michael
authors.initials: M
authors.lastname: Page